Accurate polymer polarizabilities with exact exchange density-functional theory


Journal Article

Exact exchange DFT was used to describe the polarizability of polymers. This was achieved by using an accurate optimized effective potential that properly develops an ultranonlocal response component under an external electric field. In addition, it was found that the SIE cancellation embodied in the EXX approach is necessary to properly describe the polarization of any system. Thus, the long-standing problem of over-polarizations of hydrogen polymers was largely solved and a fresh understanding of the LDA weakness provided.

Full Text

Duke Authors

Cited Authors

  • Mori-Sánchez, P; Wu, Q; Yang, W

Published Date

  • December 1, 2003

Published In

Volume / Issue

  • 119 / 21

Start / End Page

  • 11001 - 11004

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.1630011

Citation Source

  • Scopus